TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 274.702 | Formula: C14H11ClN2O2
H donors: 1 H acceptors: 2 LogP: 2.78 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: ClCCOC(=O)c1[nH]cc2c(c1)c1ccccc1n2
InChi: 1S/C14H11ClN2O2/c15-5-6-19-14(18)12-7-10-9-3-1-2-4-11(9)17-13(10)8-16-12/h1-4,7-8,16H,5-6H2
InChiKey: RAEKZIGFKGYNLG-UHFFFAOYSA-N

Network

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Target Layer

Model Organisms

Species	Viewmode
Arabidopsis thaliana
Caenorhabditis elegans
Dictyostelium discoideum
Drosophila melanogaster
Escherichia coli
Homo sapiens
Mus musculus
Oryza sativa
Saccharomyces cerevisiae
Schmidtea mediterranea
Other organisms

TDR Pathogens:

Species	Viewmode
Brugia malayi
Chlamydia trachomatis
Echinococcus granulosus
Entamoeba histolytica
Echinococcus multilocularis
Giardia lamblia
Leishmania major
Loa Loa (eye worm)
Mycobacterium leprae
Mycobacterium tuberculosis
Mycobacterium ulcerans
Onchocerca volvulus
Plasmodium falciparum
Plasmodium vivax
Schistosoma mansoni
Trypanosoma brucei
Trypanosoma cruzi
Toxoplasma gondii
Treponema pallidum
Trichomonas vaginalis
Wolbachia endosymbiont of Brugia malayi

Other Pathogens:

Species	Viewmode
Babesia bovis
Candida albicans
Cryptosporidium hominis
Cryptosporidium parvum
Leishmania braziliensis
Leishmania donovani
Leishmania infantum
Leishmania mexicana
Neospora caninum
Plasmodium berghei
Plasmodium knowlesi
Plasmodium yoelii
Schistosoma japonicum
Trypanosoma brucei gambiense
Trypanosoma congolense
Theileria parva

Compound Layer

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Clustering layers

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Bos taurus	GABA-A receptor; anion channel	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Onchocerca volvulus		GABA-A receptor; anion channel	555 aa	516 aa	25.4 %
Echinococcus multilocularis	Cys loop ligand gated ion channel subunit	GABA-A receptor; anion channel	555 aa	583 aa	25.4 %
Echinococcus granulosus	Cys loop ligand gated ion channel subunit	GABA-A receptor; anion channel	555 aa	578 aa	25.8 %
Onchocerca volvulus		GABA-A receptor; anion channel	555 aa	466 aa	31.3 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0018	0.088	0.1032
Echinococcus granulosus	nicotinic acetylcholine receptor subunit type	0.0023	0.1661	0.1661
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0023	0.1661	0.1661
Brugia malayi	Cation transporter family protein	0.0023	0.1661	0.1661
Loa Loa (eye worm)	glutamate-gated chloride channel alpha3A subunit	0.0023	0.1661	0.1661
Onchocerca volvulus		0.0023	0.1661	0.1777
Onchocerca volvulus		0.0066	0.8609	0.9213
Loa Loa (eye worm)	LGC-31 protein	0.0023	0.1661	0.1661
Loa Loa (eye worm)	hypothetical protein	0.0023	0.1661	0.1661
Brugia malayi	Cation transporter family protein	0.0023	0.1661	0.1661
Loa Loa (eye worm)	hypothetical protein	0.0023	0.1661	0.1661
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0023	0.1661	0.1661
Brugia malayi	Cation transporter family protein	0.0023	0.1661	0.1661
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0018	0.088	0.1032
Loa Loa (eye worm)	hypothetical protein	0.0023	0.1661	0.1661
Loa Loa (eye worm)	hypothetical protein	0.0023	0.1661	0.1661
Loa Loa (eye worm)	hypothetical protein	0.0023	0.1661	0.1661
Brugia malayi	acetylcholine receptor alpha subunit precursor, putative	0.0023	0.1661	0.1661
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.0023	0.1661	0.1661
Echinococcus granulosus	glycine receptor subunit beta	0.0023	0.1661	0.1661
Brugia malayi	Trypsin family protein	0.0071	0.9345	0.9345
Schistosoma mansoni	nAChR subunit (ShAR1-beta2-like)	0.0023	0.1661	0.1661
Onchocerca volvulus	Putative nachr subunit	0.0023	0.1661	0.1777
Echinococcus multilocularis	nicotinic acetylcholine receptor alpha subunit	0.0023	0.1661	0.2159
Brugia malayi	celfurPC protein	0.006	0.7691	0.7691
Loa Loa (eye worm)	hypothetical protein	0.0023	0.1661	0.1661
Loa Loa (eye worm)	hypothetical protein	0.0075	1	1
Loa Loa (eye worm)	ACC-1 protein	0.0023	0.1661	0.1661
Onchocerca volvulus		0.0023	0.1661	0.1777
Echinococcus multilocularis	glycine receptor subunit alpha 1	0.0023	0.1661	0.2159
Echinococcus multilocularis	proprotein convertase subtilisin:kexin type 5	0.0046	0.5317	0.6914
Echinococcus granulosus	acetylcholine receptor subunit beta 1	0.0023	0.1661	0.1661
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	0.0023	0.1661	0.1661
Echinococcus multilocularis	nicotinic acetylcholine receptor a11 subunit	0.0023	0.1661	0.2159
Echinococcus granulosus	neuronal acetylcholine receptor subunit alpha 4	0.0023	0.1661	0.1661
Echinococcus multilocularis	neuroendocrine convertase 2	0.0047	0.5563	0.7234
Echinococcus granulosus	nAChR subunit	0.0023	0.1661	0.1661
Loa Loa (eye worm)	proprotein convertase 2	0.0018	0.088	0.088
Schistosoma mansoni	nAChR subunit	0.0023	0.1661	0.1661
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0018	0.088	0.1032
Echinococcus granulosus	nicotinic acetylcholine receptor beta 1 subunit	0.0023	0.1661	0.1661
Loa Loa (eye worm)	nicotinic acetylcholine receptor alpha subunit	0.0023	0.1661	0.1661
Schistosoma mansoni	nAChR subunit	0.0023	0.1661	0.1661
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.0023	0.1661	0.1661
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	0.0023	0.1661	0.1661
Echinococcus multilocularis	acetylcholine receptor subunit beta 1	0.0023	0.1661	0.2159
Echinococcus granulosus	Furin 1	0.0018	0.088	0.088
Onchocerca volvulus		0.0023	0.1661	0.1777
Loa Loa (eye worm)	acetylcholine receptor alpha subunit	0.0023	0.1661	0.1661
Echinococcus multilocularis		0.006	0.7691	1
Echinococcus multilocularis	Furin 1	0.0018	0.088	0.1145
Loa Loa (eye worm)	hypothetical protein	0.0029	0.2744	0.2744
Schistosoma mansoni	nAChR subunit	0.0023	0.1661	0.1661
Echinococcus granulosus	furin	0.0075	1	1
Echinococcus multilocularis	glycine receptor subunit beta	0.0023	0.1661	0.2159
Echinococcus granulosus	nicotinic acetylcholine receptor a11 subunit	0.0023	0.1661	0.1661
Brugia malayi	nicotinic acetylcholine receptor alpha subunit, putative	0.0023	0.1661	0.1661
Schistosoma mansoni	nAChR subunit (ShAR1-beta-like)	0.0023	0.1661	0.1661
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.0023	0.1661	0.1661
Loa Loa (eye worm)	hypothetical protein	0.0023	0.1661	0.1661
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0018	0.088	0.1032
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0023	0.1661	0.1661
Schistosoma mansoni	nAChR subunit	0.0023	0.1661	0.1661
Loa Loa (eye worm)	hypothetical protein	0.0023	0.1661	0.1661
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0071	0.9345	0.9345
Schistosoma mansoni	nAChR subunit (ShAR1-alpha-like)	0.0023	0.1661	0.1661
Echinococcus granulosus	neuroendocrine convertase 2	0.0047	0.5563	0.5563
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0023	0.1661	0.1661
Onchocerca volvulus		0.0023	0.1661	0.1777
Schistosoma mansoni	nAChR subunit	0.0023	0.1661	0.1661
Loa Loa (eye worm)	hypothetical protein	0.0023	0.1661	0.1661
Brugia malayi	acetylcholine receptor protein, alpha-like chain, putative	0.0023	0.1661	0.1661
Loa Loa (eye worm)	hypothetical protein	0.0023	0.1661	0.1661
Onchocerca volvulus		0.0023	0.1661	0.1777
Brugia malayi	nicotinic acetylcholine receptor beta-1 chain precursor	0.0023	0.1661	0.1661
Loa Loa (eye worm)	hypothetical protein	0.0071	0.9345	0.9345
Brugia malayi	proprotein convertase 2	0.0047	0.5563	0.5563
Echinococcus multilocularis	nicotinic acetylcholine receptor subunit alpha 8	0.0023	0.1661	0.2159
Brugia malayi	Hypothetical glycine receptor like protein T20B12.9 in chromosome III	0.0023	0.1661	0.1661
Schistosoma mansoni	nAChR subunit	0.0023	0.1661	0.1661
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0018	0.088	0.1032
Echinococcus multilocularis	Cys loop ligand gated ion channel subunit	0.0023	0.1661	0.2159
Loa Loa (eye worm)	hypothetical protein	0.0023	0.1661	0.1661
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0023	0.1661	0.1661
Loa Loa (eye worm)	excitatory GABA receptor EXP-1A	0.0023	0.1661	0.1661
Echinococcus granulosus	glycine receptor subunit beta	0.0023	0.1661	0.1661
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0046	0.5317	1
Schistosoma mansoni	nAChR subunit	0.0023	0.1661	0.1661
Echinococcus granulosus	glycine receptor subunit alpha 1	0.0023	0.1661	0.1661
Brugia malayi	neuroendocrine convertase 1 precursor	0.0047	0.5563	0.5563
Loa Loa (eye worm)	hypothetical protein	0.0023	0.1661	0.1661
Loa Loa (eye worm)	hypothetical protein	0.0023	0.1661	0.1661
Echinococcus multilocularis	nicotinic acetylcholine receptor beta 1 subunit	0.0023	0.1661	0.2159
Onchocerca volvulus		0.0023	0.1661	0.1777
Brugia malayi	excitatory GABA receptor EXP-1A	0.0023	0.1661	0.1661
Loa Loa (eye worm)	hypothetical protein	0.0023	0.1661	0.1661
Brugia malayi	gamma-aminobutyric-acid receptor beta subunit precursor	0.0023	0.1661	0.1661
Loa Loa (eye worm)	hypothetical protein	0.0023	0.1661	0.1661
Loa Loa (eye worm)	hypothetical protein	0.0023	0.1661	0.1661
Echinococcus granulosus	proprotein convertase subtilisin:kexin type 5	0.0046	0.5317	0.5317
Schistosoma mansoni	hypothetical protein	0.0014	0.037	0.037
Echinococcus multilocularis	glycine receptor subunit alpha 1	0.0023	0.1661	0.2159
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	0.0023	0.1661	0.1661
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0046	0.5317	1
Schistosoma mansoni	furin-1 (S08 family)	0.0033	0.3254	0.3254
Echinococcus granulosus	Cys loop ligand gated ion channel subunit	0.0023	0.1661	0.1661
Loa Loa (eye worm)	ligand-Gated ion Channel family member	0.0023	0.1661	0.1661
Echinococcus multilocularis	glycine receptor subunit alpha 1	0.0023	0.1661	0.2159
Echinococcus granulosus	nicotinic acetylcholine receptor subunit alpha 8	0.0023	0.1661	0.1661
Loa Loa (eye worm)	hypothetical protein	0.0023	0.1661	0.1661
Brugia malayi	acetylcholine receptor, alpha-type subunit unc-38 precursor	0.0023	0.1661	0.1661
Loa Loa (eye worm)	ACC-1 protein	0.0023	0.1661	0.1661
Loa Loa (eye worm)	hypothetical protein	0.0071	0.9345	0.9345
Loa Loa (eye worm)	nicotinic acetylcholine receptor non-alpha subunit	0.0023	0.1661	0.1661
Loa Loa (eye worm)	hypothetical protein	0.0023	0.1661	0.1661
Schistosoma mansoni	subfamily S8B unassigned peptidase (S08 family)	0.0075	1	1
Echinococcus multilocularis	nAChR subunit	0.0023	0.1661	0.2159
Entamoeba histolytica	hypothetical protein	0.0012	0	0.5
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0018	0.088	0.1032
Onchocerca volvulus		0.0071	0.9345	1
Schistosoma mansoni	subfamily S8B non-peptidase homologue (S08 family)	0.0018	0.088	0.088
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0023	0.1661	0.1661
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0071	0.9345	0.9345
Echinococcus multilocularis	glycine receptor subunit beta	0.0023	0.1661	0.2159
Loa Loa (eye worm)	endoprotease bli-4	0.0075	1	1
Echinococcus granulosus	glycine receptor subunit alpha 1	0.0023	0.1661	0.1661
Loa Loa (eye worm)	hypothetical protein	0.0023	0.1661	0.1661
Giardia lamblia	High cysteine membrane protein Group 2	0.0028	0.2497	1
Echinococcus granulosus	glycine receptor subunit alpha 1	0.0023	0.1661	0.1661
Echinococcus granulosus	nicotinic acetylcholine receptor alpha subunit	0.0023	0.1661	0.1661
Echinococcus multilocularis	neuronal acetylcholine receptor subunit alpha 4	0.0023	0.1661	0.2159

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 22 nM	Concentration that inhibits specific [3H]-flunitrazepam binding to benzodiazepine receptor in bovine brain	ChEMBL.	6300400
IC50 (binding)	= 22 nM	Concentration that inhibits specific [3H]-flunitrazepam binding to benzodiazepine receptor in bovine brain	ChEMBL.	6300400
Inhibition (binding)	= 89 %	In vivo inhibition of specific [3H]-flunitrazepam binding in mouse brain 10 minute after iv administration of 15 microM/Kg	ChEMBL.	6300400
Inhibition (binding)	= 89 %	In vivo inhibition of specific [3H]-flunitrazepam binding in mouse brain 10 minute after iv administration of 15 microM/Kg	ChEMBL.	6300400

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?

In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.

In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 254177